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oai:riubu.ubu.es:10259/83812024-01-19T08:15:55Zcom_10259_4354com_10259_5086com_10259_2604com_10259_4363col_10259_8382col_10259_8379

Theoretical Aspects of Thioamides Cuevas Vicario, José Vicente García Calvo, José García Calvo, Víctor García Herbosa, Gabriel Torroba Pérez, Tomás Thioamides Quantum chemistry DFT HF Química inorgánica Chemistry, Inorganic Quantum chemical calculations can afford valuable information to understand the chemical processes and the structural features of chemical species. This tool has become very informative, and several aspects can be discussed on the thioamides under a theoretical point of view such as the effects of structure in their planarity and some cases with derivations of that planarity, C–N bond rotation in comparison to the related amides and selenoamides and implications in the transition state, and the influence of the solvent or the influence of remote substituents. This review will deal as well with isomerization processes such as tautomerization or rotation of N-bonded methyl groups. Some aspects of reactivity of thioamides such as the bonddissociation enthalpy (BDE) or their behavior as radical scavengers are discussed as well. Some comments on the theoretical aspects of thiopeptides are briefly analyzed. We gratefully acknowledge financial support from the Ministerio de Economía y Competitividad, Spain, and Fondo Europeo de Desarrollo Regional (FEDER) (Project CTQ2015-71353-R) and Junta de Castilla y León, Consejería de Educación y Cultura y Fondo Social Europeo (Project BU263P18). 2024-01-18T08:12:20Z 2024-01-18T08:12:20Z 2019-05 info:eu-repo/semantics/bookPart info:eu-repo/semantics/acceptedVersion 978-981-13-7827-0 http://hdl.handle.net/10259/8381 10.1007/978-981-13-7828-7_2 eng Chemistry of Thioamides, p. 7-44 https://doi.org/10.1007/978-981-13-7828-7_2 info:eu-repo/semantics/openAccess application/pdf Springer Nature